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authorThomas White <taw@physics.org>2017-09-11 13:32:19 +0200
committerThomas White <taw@physics.org>2017-09-15 14:33:12 +0200
commit9e1d57633c8e788acd9a966857f112386aad52f1 (patch)
tree021fdf6accdbe001cc10de1c56367bcf5b52c43e /libcrystfel
parent60c48f3876b0d3c30bf729ce691dbd3f56665c4c (diff)
Factorise cell parameter check
Diffstat (limited to 'libcrystfel')
-rw-r--r--libcrystfel/src/index.c75
1 files changed, 48 insertions, 27 deletions
diff --git a/libcrystfel/src/index.c b/libcrystfel/src/index.c
index e7ae7a37..d8810716 100644
--- a/libcrystfel/src/index.c
+++ b/libcrystfel/src/index.c
@@ -356,6 +356,36 @@ void map_all_peaks(struct image *image)
}
+static int check_cell(IndexingFlags flags, Crystal *cr, UnitCell *target,
+ float *tolerance)
+{
+ if ( (flags & INDEXING_CHECK_CELL_COMBINATIONS)
+ || (flags & INDEXING_CHECK_CELL_AXES) )
+ {
+ UnitCell *out;
+ int reduce;
+
+ if ( flags & INDEXING_CHECK_CELL_COMBINATIONS )
+ {
+ reduce = 1;
+ } else {
+ reduce = 0;
+ }
+
+ out = match_cell(crystal_get_cell(cr),
+ target, 0, tolerance, reduce);
+
+ if ( out == NULL ) {
+ return 1;
+ }
+
+ cell_free(crystal_get_cell(cr));
+ crystal_set_cell(cr, out);
+ }
+ return 0;
+}
+
+
/* Return non-zero for "success" */
static int try_indexer(struct image *image, IndexingMethod indm,
IndexingPrivate *ipriv, void *mpriv)
@@ -416,6 +446,18 @@ static int try_indexer(struct image *image, IndexingMethod indm,
crystal_set_profile_radius(cr, 0.02e9);
crystal_set_mosaicity(cr, 0.0);
+ assert( !((ipriv->flags & INDEXING_CHECK_CELL_COMBINATIONS)
+ && (ipriv->flags & INDEXING_CHECK_CELL_AXES)) );
+
+ /* Pre-refinement unit cell check if requested */
+ if ( check_cell(ipriv->flags, cr, ipriv->target_cell,
+ ipriv->tolerance) )
+ {
+ crystal_set_user_flag(cr, 1);
+ n_bad++;
+ continue;
+ }
+
/* Prediction refinement if requested */
if ( ipriv->flags & INDEXING_REFINE )
{
@@ -426,34 +468,13 @@ static int try_indexer(struct image *image, IndexingMethod indm,
}
}
- /* Unit cell check if requested */
- assert( !((ipriv->flags & INDEXING_CHECK_CELL_COMBINATIONS)
- && (ipriv->flags & INDEXING_CHECK_CELL_AXES)) );
- if ( (ipriv->flags & INDEXING_CHECK_CELL_COMBINATIONS)
- || (ipriv->flags & INDEXING_CHECK_CELL_AXES) )
+ /* After refinement unit cell check if requested */
+ if ( check_cell(ipriv->flags, cr, ipriv->target_cell,
+ ipriv->tolerance) )
{
- UnitCell *out;
- int reduce;
-
- if ( ipriv->flags & INDEXING_CHECK_CELL_COMBINATIONS )
- {
- reduce = 1;
- } else {
- reduce = 0;
- }
-
- out = match_cell(crystal_get_cell(cr),
- ipriv->target_cell, 0,
- ipriv->tolerance, reduce);
-
- if ( out == NULL ) {
- crystal_set_user_flag(cr, 1);
- n_bad++;
- continue;
- }
-
- cell_free(crystal_get_cell(cr));
- crystal_set_cell(cr, out);
+ crystal_set_user_flag(cr, 1);
+ n_bad++;
+ continue;
}
/* Don't do similarity check if this crystal is bad */